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  1. 4461
    “…In computational drug design, the strength of stacking and the resulting optimization of the aromatic core or moiety is usually calculated using high level quantum mechanical approaches. However, as these calculations are performed in a vacuum, solvation properties are neglected. …”
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    STACKED – Solvation Theory of Aromatic Complexes as Key for Estimating Drug Binding
  2. 4462
    “…[Image: see text] Nanowire tunnel field-effect transistors (TFETs) have been proposed as the most advanced one-dimensional (1D) devices that break the thermionic 60 mV/decade of the subthreshold swing (SS) of metal oxide semiconductor field-effect transistors (MOSFETs) by using quantum mechanical band-to-band tunneling and excellent electrostatic control. …”
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    Nanowire Tunnel FET with Simultaneously Reduced Subthermionic Subthreshold Swing and Off-Current due to Negative Capacitance and Voltage Pinning Effects
  3. 4463
    “…These new data support our previous hypothesis on the quantum mechanism of light energy propagation through the vertebrate retina (Zueva et al., 2016, 2019).…”
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    Electron microscopy study of the central retinal fovea in Pied flycatcher: evidence of a mechanism of light energy transmission through the retina
  4. 4464
    “…In here we present two simple models that describe UV-C light incidence on a genome matrix, using fundamental quantum–mechanical concepts and considering light as a particle with a discontinuous distribution. …”
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    Simplified modeling of E. coli mortality after genome damage induced by UV-C light exposure
  5. 4465
    “…The first step of our approach is the quantum mechanical computation of reference spectra including vibrational averaging effects and taking bulk solvent effects into account by means of the polarizable continuum model. …”
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    CPL Spectra of Camphor Derivatives in Solution by an Integrated QM/MD Approach
  6. 4466
    “…The density functional theory (DFT) quantum mechanical descriptors of the frontier orbitals were calculated. …”
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    Soft Heteroleptic N-Heterocyclic Carbene Palladium(II) Species for Efficient Catalytic Routes to Alkynones via Carbonylative Sonogashira Coupling
  7. 4467
    “…While further improvements to the stability have been envisioned by using entangled atoms, squeezing the quantum mechanical projection noise, evaluating the overall gain must incorporate essential features of an atomic clock. …”
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    Prospects and challenges for squeezing-enhanced optical atomic clocks
  8. 4468
    “…Elastic and inelastic scattering measurements reveal the quantum mechanical origin of this unusual trend. A two-level atomic tunneling system exists in a shallow double-well potential of the Ti atom and is of sufficiently high frequency to scatter heat-carrying phonons up to room temperature. …”
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    High frequency atomic tunneling yields ultralow and glass-like thermal conductivity in chalcogenide single crystals
  9. 4469
    “…RNA–protein π–π and sugar–π contacts exhibit a range in the RNA and protein components involved, relative monomer orientations and quantum mechanically predicted binding energies. Interestingly, π–π and sugar–π interactions occur more frequently with RNA (4.8 contacts/structure) than DNA (2.6). …”
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    Anatomy of noncovalent interactions between the nucleobases or ribose and π-containing amino acids in RNA–protein complexes
  10. 4470
    “…Starting from their quantum mechanical solution, they have been refined over the years to include the electron spin, the relativistic and quantum field effects, and tiny energy shifts related to the complex structure of the nucleus. …”
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    Measuring the α-particle charge radius with muonic helium-4 ions
  11. 4471
    “…Among them, surface plasmon (SP) sources based on inelastic electron tunneling (IET) have been demonstrated as an appealing candidate owing to the ultrafast quantum-mechanical tunneling response and great tunability. …”
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    Highly-efficient electrically-driven localized surface plasmon source enabled by resonant inelastic electron tunneling
  12. 4472
    “…A thorough combined quantum mechanical and molecular dynamics investigation identifies frustrated localized rotations of the pentacene cores as the reason for the breakdown of band transport and paves the way for a crystal engineering strategy of molecular OSCs that independently varies the arrangement of the molecular cores and their vibrational degrees of freedom.…”
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    Interplay of structural dynamics and electronic effects in an engineered assembly of pentacene in a metal–organic framework
  13. 4473
    “…For graphene paper, the energy coupling factor between in‐plane optical and overall acoustic phonons is found at (1.59–3.10) × 10(15) W m(−3) K(−1), agreeing well with the quantum mechanical modeling result of 4.1 × 10(15) W m(−3) K(−1). …”
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    Direct Characterization of Thermal Nonequilibrium between Optical and Acoustic Phonons in Graphene Paper under Photon Excitation
  14. 4474
    “…The devices simulated in this paper are chosen to represent the current state-of-the-art and future technologies where quantum mechanical effects play an important role. Our examples include ultra-scaled nanowire transistors, tunnel transistors, resonant tunneling diodes, and negative capacitance transistors. …”
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    Simulation and Modeling of Novel Electronic Device Architectures with NESS (Nano-Electronic Simulation Software): A Modular Nano TCAD Simulation Framework
  15. 4475
    “…This paper presents an improved synthesis of 4,7-dibromobenzo[d][1,2,3]thiadiazole from commercially available reagents. According to quantum-mechanical calculations, benzo[d][1,2,3]thiadiazole (isoBTD) has higher values of E(LUMO) and energy band gap (E(g)), which indicates high electron conductivity, occurring due to the high stability of the molecule in the excited state. …”
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    Benzothiadiazole vs. iso-Benzothiadiazole: Synthesis, Electrochemical and Optical Properties of D–A–D Conjugated Molecules Based on Them
  16. 4476
    “…Furthermore, it seems that a conduction mechanism for all the samples could be Quantum Mechanical Tunneling (QMT).…”
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    Dielectric Permittivity, AC Electrical Conductivity and Conduction Mechanism of High Crosslinked-Vinyl Polymers and Their Pd(OAc)(2) Composites
  17. 4477
    “…The hydrolysis product was identified as 6‐aminocaproic acid. Quantum mechanical modeling indicated that the hydrolysis of caprolactam was highly disfavored (ΔG(0)'= 23 kJ/mol), which explained the ATP dependence. …”
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    Catalytic and structural properties of ATP‐dependent caprolactamase from Pseudomonas jessenii
  18. 4478
    “…Aiming to capture the mechanism of action of PtPPH, the present contribution used theoretical tools to systematically assess the sequence of all possible mechanisms on drug activation and reactivity, for example, hydrolysis, intercalation, and covalent damage to DNA. Ab initio quantum mechanical (QM) methods, hybrid QM/QM′ schemes, and independent gradient model approaches are implemented in an unbiased protocol. …”
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    Intercalation Ability of Novel Monofunctional Platinum Anticancer Drugs: A Key Step in Their Biological Action
  19. 4479
    por Kazantsev, Andriy, Ignatova, Zoya
    Publicado 2021
    “…Yet, effects of the ribosome on the wb-WC reaction and its implications for decoding mechanism remain unclear. Employing quantum-mechanical/molecular-mechanical umbrella sampling simulations using models of the ribosomal decoding site (A site) we determined that the wb-WC reaction is endoergic in the open, but weakly exoergic in the closed A-site state. …”
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    Constraints on error rate revealed by computational study of G•U tautomerization in translation
  20. 4480
    “…The conductivity of the polymer gel upon irradiation changes from ionic to electronic, indicative of a conjugated molecular wire behavior. Quantum mechanical calculations confirmed the feasibility of the proposed polycondensation process. …”
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    Light-Induced Reactions within Poly(4-vinyl pyridine)/Pyridine Gels: The 1,6-Polyazaacetylene Oligomers Formation
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